SCS-C006045

WS-5995 D

Pathway: Polyketides Superclass: Naphthalenes Class: Naphthoquinones

Chemical Structure

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Source Information

Streptomyces sp. S1502 (bacterium)

Original source name: Streptomyces sp. S1502 | Streptomyces sp. S1502/Δstp1

Kingdom Bacillati Phylum Actinomycetota Class Actinomycetes Order Kitasatosporales Family Streptomycetaceae Genus Streptomyces Species NA

South China Sea

DOI: 10.3390/md22050195 · Marine Drugs

Streptomyces sp. S1502/Δstp1 (bacterium)

Original source name: Streptomyces sp. S1502 | Streptomyces sp. S1502/Δstp1

Kingdom Bacillati Phylum Actinomycetota Class Actinomycetes Order Kitasatosporales Family Streptomycetaceae Genus Streptomyces Species NA

South China Sea

DOI: 10.3390/md22050195 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

368.3 Da

Threshold ≤ 500

ALogP

2.84

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H16O7

Molecular Weight:

368.3410 Da

SMILES:

COC(=O)c1cc(C)cc(OC)c1C1=C(O)C(=O)c2c(O)cccc2C1=O

InChIKey:

                        SVTFKSPONVJNBB-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C20H16O7/c1-9-7-11(20(25)27-3)15(13(8-9)26-2)16-17(22)10-5-4-6-12(21)14(10)18(23)19(16)24/h4-8,21,24H,1-3H3

Calculated Properties

ALogP:

2.844 lipophilicity

TPSA:

110.13 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (2 aromatic)

Chiral Centers:

Fsp³:

0.1500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006045

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Naphthalenes

NPClassifier Class:

Naphthoquinones

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

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